NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3081	3.246	35.2	A	0.9595
3063	3.265	54.2	A	0.9595
3061	3.267	29.9	A	0.9595
3048	3.281	1.32	A	0.9595
3043	3.286	13.6	A	0.9595
3035	3.294	4.09	A	0.9595
2951	3.389	32.4	A	0.9595
2944	3.396	42.5	A	0.9595
2878	3.475	46.3	A	0.9595
2864	3.492	23	A	0.9595
1631	6.133	0.0798	A	0.9523
1582	6.322	0.119	A	0.9523
1550	6.45	0.203	A	0.9523
1475	6.78	11.9	A	0.9523
1460	6.847	3.61	A	0.9523
1452	6.885	4.61	A	0.9523
1445	6.919	6.07	A	0.9523
1390	7.193	0.211	A	0.9523
1349	7.416	0.753	A	0.9523
1317	7.595	4.52	A	0.9523
1294	7.727	1.62	A	0.9523
1282	7.801	4.91	A	0.9523
1222	8.18	2.34	A	0.9523
1201	8.329	1.87	A	0.9523
1182	8.461	0.571	A	0.9523
1171	8.542	0.0028	A	0.9523
1165	8.587	1.23	A	0.9523
1152	8.678	0.176	A	0.9523
1109	9.019	2.54	A	0.9523
1034	9.668	5.9	A	0.9563
1028	9.732	1.3	A	0.9563
1003	9.971	1.61	A	0.9563
982.2	10.18	0.426	A	0.9563
973.2	10.27	0.938	A	0.9563
937.9	10.66	2.54	A	0.9563
930	10.75	0.0143	A	0.9563
873.6	11.45	2.12	A	0.9563
862.5	11.59	4.24	A	0.9563
805.1	12.42	2.39	A	0.9563
786.5	12.71	40	A	0.9563
745.9	13.41	26.2	A	0.9563
736.7	13.57	0.796	A	0.9563
697.1	14.35	9.7	A	0.9563
685.8	14.58	5.06	A	0.9563
585.9	17.07	1.71	A	0.9563
549	18.22	5.57	A	0.9563
495.1	20.2	2.02	A	0.9563
478.6	20.89	1.13	A	0.9563
416.6	24	2.73	A	0.9563
383	26.11	1.15	A	0.9563
347.6	28.77	0.532	A	0.9563
256.6	38.96	3	A	0.9563
150.4	66.5	0.0648	A	0.9563
129.4	77.29	0.8	A	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

You are kindly asked to consider the following references for citation when using the database:

Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, 282, 7, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS